2-{1-[(6-methylpyridin-2-yl)methyl]-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 508875
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: N1(C(CN(Cc2cnc(nc2)SC)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cnc(nc1)SC
• InChI: InChI=1S/C19H27N5OS/c1-15-4-3-5-17(22-15)13-24-8-7-23(14-18(24)6-9-25)12-16-10-20-19(26-2)21-11-16/h3-5,10-11,18,25H,6-9,12-14H2,1-2H3
• InChIKey: RIYUZGREVJNNEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-[(6-methyl-2-pyridinyl)methyl]-4-{[2-(methylthio)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18840145
• LogD (pH = 7.4): 1.1623224
• Log P: 1.2945225
• 摩尔折射率: 107.3729 cm^3
• 极化性: 41.58739 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -1.52
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6